New pecJ-<i>n</i> (<i>n</i> = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin–Spin Coupling Constants Involving <sup>31</sup>P and <sup>29</sup>Si: The Advanced PEC Method
In this paper, we presented new <i>J</i>-oriented basis sets, pecJ-<i>n</i> (<i>n</i> = 1, 2), for phosphorus and silicon, purposed for the high-quality correlated calculations of the NMR spin–spin coupling constants involving these nuclei. The pecJ-<i>n</i> basis sets were generated using the modif...
Αποθηκεύτηκε σε:
| Κύριοι συγγραφείς: | , |
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| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
MDPI AG
2022-09-01
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| Σειρά: | Molecules |
| Θέματα: | |
| Διαθέσιμο Online: | https://www.mdpi.com/1420-3049/27/19/6145 |
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